Pressure-induced phase transitions and mechanical properties of insensitive high explosive 1,1-diamino-2,2-dinitroethylene
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Wenpeng Wang
,
Qijun Liu
Abstract
The structural and mechanical properties of an insensitive high-explosive 1,1-diamino-2,2-dinitroethylene (FOX-7) polymorphs were studied using dispersion-corrected density functional theory calculations. The predicted lattice parameters of FOX-7 polymorphs agree well with the available single-crystal X-ray diffraction data. From our elastic modulus calculations, we found that the ε phase has the highest shear modulus G, Young’s modulus E, longitudinal speed CL, and shear speed CS, respectively. Moreover, both α and α′ phase are brittle, ε phase is ductile nature. The results of Hirshfeld surfaces and fingerprint plots indicate that the α and α′ phase possess similar molecular packing modes. Meanwhile, the ε phase is found to have the strongest π…π interactions because of the nearly planer molecules formed a planar layer in the crystal. The pressure effects on the α and α′ phase presented an obvious anisotropy, a pressure-induced phase transition from phase α′ (P21/n) to ε phase (P1) was studied. And we also analyze the influence of pressure on the electronic structure.
Funding source: National Natural Science Foundation of China
Award Identifier / Grant number: Unassigned
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Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
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Research funding: This work was supported by the National Natural Science Foundation of China (Grant No. 12104364).
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Conflict of interest statement: The authors declare no conflicts of interest regarding this article.
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Articles in the same Issue
- Frontmatter
- In this issue
- Research Articles
- Structural and electrochemical properties of the binary silicides Eu5Si3 and EuSi
- The solid solution TbNiIn1−xGa x
- Structural characterization of benzketozone monohydrate
- Synthesis, crystal structure and properties of a 2-D Cd(II) coordination polymer based on ferrocenecarboxylate and 4,4′-bipyridine ligands
- Pressure-induced phase transitions and mechanical properties of insensitive high explosive 1,1-diamino-2,2-dinitroethylene
- Synthesis of a bifunctional boron-Lewis acid and studies on host-guest chemistry using pyridine and TMPD
- Syntheses directed by ionic liquids: structures and properties of six novel lanthanide 1,3,5-benzenetrisbenzoate frameworks
- Two new bis(pyridine)-bis(amide)-based copper(II) coordination compounds for the electrochemical detection of trace Cr(VI) and efficient electrocatalytic oxygen evolution
- Synthesis, characterization and crystal structure of 4-methoxybenzylidene-based zinc(II) complexes
- A Ni(II) coordination polymer with dual electrochemical functions: synthesis, crystal structure, hydrogen evolution reaction and l-ascorbic acid sensing
- Tl2[B10H10] und Tl2[B12H12]: Kristallstrukturen, Raman-Spektren und Tl+-Lone-Pair-Lumineszenz im Vergleich
Articles in the same Issue
- Frontmatter
- In this issue
- Research Articles
- Structural and electrochemical properties of the binary silicides Eu5Si3 and EuSi
- The solid solution TbNiIn1−xGa x
- Structural characterization of benzketozone monohydrate
- Synthesis, crystal structure and properties of a 2-D Cd(II) coordination polymer based on ferrocenecarboxylate and 4,4′-bipyridine ligands
- Pressure-induced phase transitions and mechanical properties of insensitive high explosive 1,1-diamino-2,2-dinitroethylene
- Synthesis of a bifunctional boron-Lewis acid and studies on host-guest chemistry using pyridine and TMPD
- Syntheses directed by ionic liquids: structures and properties of six novel lanthanide 1,3,5-benzenetrisbenzoate frameworks
- Two new bis(pyridine)-bis(amide)-based copper(II) coordination compounds for the electrochemical detection of trace Cr(VI) and efficient electrocatalytic oxygen evolution
- Synthesis, characterization and crystal structure of 4-methoxybenzylidene-based zinc(II) complexes
- A Ni(II) coordination polymer with dual electrochemical functions: synthesis, crystal structure, hydrogen evolution reaction and l-ascorbic acid sensing
- Tl2[B10H10] und Tl2[B12H12]: Kristallstrukturen, Raman-Spektren und Tl+-Lone-Pair-Lumineszenz im Vergleich
